{"accessLevel": "public", "bureauCode": ["020:00"], "contactPoint": {"fn": "Ann Richard", "hasEmail": "mailto:richard.ann@epa.gov"}, "description": "The dataset that was evaluated in this approach was taken from Wambaugh et al [29] who filtered the Tox21 library to reflect substances with similar uses to those in NHANES.\n\nThe zip file contains the supplementary information being provided for the re-analysis performed in this dataset. \nThere was no specific code as such developed for the analysis aside from using KNIME to help combine different outputs from different tools including Leadscope in order to arrive at the counts reflected in Table 2 of the manuscript. \nInstead of this very laborious approach, we re-did the analysis using Toxtree alone and streamlined the processing of the outcomes with R. This is documented in the supplementary information file. \n\nList of files:\n\nSMARTS Toxtree schemes use to identify carbamates, OPs and steroids\nCarbamates.tml\nOPs.tml\nSteroids.tml\n\nR code used to manipulate the various outputs derived from processing the associated sdf through the Kroes, specific Toxtree schemes and Cramer scheme within Toxtree\nTTC_HTTK.R\n\nR data file\nHTTK_TTC_070218.RData\n\nsdf file used in the analysis\nHTTK_7K_mod_kekule.sdf. \n\nThis dataset is associated with the following publication:\nPatlewicz, G., J. Wambaugh, S. Felter, T. Simon, and R. Becker. Utilizing Threshold of Toxicological Concern (TTC) with High Throughput Exposure Predictions (HTE) as a Risk-Based Prioritization Approach for thousands of chemicals.   Computational Toxicology. Elsevier B.V., Amsterdam,  NETHERLANDS, 7: 58-67, (2018).", "distribution": [{"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1503180/Supplementary%20info.zip", "mediaType": "application/x-zip-compressed", "title": "Supplementary info.zip"}], "identifier": "https://doi.org/10.23719/1503180", "keyword": ["DSSTox", "High throughput exposure (HTE)", "Risk-based prioritization", "Threshold of Toxicological Concern (TTC)"], "license": "https://pasteur.epa.gov/license/sciencehub-license.html", "modified": "2018-07-02", "programCode": ["020:095"], "publisher": {"name": "U.S. EPA Office of Research and Development (ORD)", "subOrganizationOf": {"name": "U.S. Environmental Protection Agency", "subOrganizationOf": {"name": "U.S. Government"}}}, "references": ["https://doi.org/10.1016/j.comtox.2018.07.002"], "rights": null, "title": "Use of Threshold of Toxicological Concern (TTC) with High Throughput Exposure Predictions (HTE) as a Risk-Based Screening Approach to Prioritize More Than Seven Thousand Chemicals"}